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7475-49-2 | 5H-Benzocycloheptene-8,9-diaceticacid, 6,7-dihydro-
CAS No: 7475-49-2 Catalog No: AG005HAJ MDL No:
Product Description
Catalog Number:
AG005HAJ
Chemical Name:
5H-Benzocycloheptene-8,9-diaceticacid, 6,7-dihydro-
CAS Number:
7475-49-2
Molecular Formula:
C15H16O4
Molecular Weight:
260.2851
IUPAC Name:
2-[5-(carboxymethyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetic acid
InChI:
InChI=1S/C15H16O4/c16-14(17)8-11-6-3-5-10-4-1-2-7-12(10)13(11)9-15(18)19/h1-2,4,7H,3,5-6,8-9H2,(H,16,17)(H,18,19)
InChI Key:
DSBCSPRQHLEMRA-UHFFFAOYSA-N
SMILES:
OC(=O)CC1=C(CCCc2c1cccc2)CC(=O)O
NSC Number:
401502
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.105g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
260.289g/mol
Monoisotopic Mass:
260.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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